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ID: ALA2062326
Max Phase: Preclinical
Molecular Formula: C42H42F6N4O8
Molecular Weight: 694.72
Molecule Type: Small molecule
Associated Items:
ID: ALA2062326
Max Phase: Preclinical
Molecular Formula: C42H42F6N4O8
Molecular Weight: 694.72
Molecule Type: Small molecule
Associated Items:
Synonyms (2): TCMDC-140967 | TCMDC-140967
Synonyms from Alternative Forms(2):
Canonical SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2c(F)cc(F)cc2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C38H36F6N4O2.C4H6O6/c1-3-46(4-2)19-20-47(23-25-9-11-26(12-10-25)27-13-15-28(16-14-27)38(42,43)44)36(49)24-48-34-8-6-5-7-31(34)37(50)45-35(48)18-17-30-32(40)21-29(39)22-33(30)41;5-1(3(7)8)2(6)4(9)10/h5-16,21-22H,3-4,17-20,23-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: KHKVBKGKTXROIN-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 694.72 | Molecular Weight (Monoisotopic): 694.2742 | AlogP: 7.66 | #Rotatable Bonds: 13 |
Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 7.47 | CX LogD: 6.51 |
Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.12 | Np Likeness Score: -1.40 |
1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
Source(2):